IngredientID 13974

Cedrene

C15H24

Relationship Network

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Herb: 12Ingredient: 1Target: 12Links: 24

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13974
Core Entity Id: 18700
Source Entity Count: 1
Preferred Name: Cedrene
Name En
Pubchem Id: 101214175
Smiles Canonical: C=C1CC[C@H]2C(C)(C)[C@@H]3C[C@]12CC[C@H]3C
Molecular Formula: C15H24
Molecular Weight: 204.3570
Inchikey: IRAQOCYXUMOFCW-GUIRCDHDSA-N
Inchi: InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3
Isomeric Smiles: CC1=C[C@@H]2[C@H](CC1)C(=C)CCCC2(C)C
Cas Id: 469-61-4
Ob Score: 22.7350
Mol Logp: 4.4150
Num H Donors: 0
Num H Acceptors: 0
Num Rotatable Bonds: 0
Drug Likeness: 0.5010
Polar Surface Area: 0.0000
Molecular Volume: 195.1600
Alogp: 4.1230

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

()-Alpha-Funebrene

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(-)-Alpha-Cedrene

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(4As,9Ar)-2,9,9-Trimethyl-5-Methylene-4,4A,6,7,8,9A-Hexahydro-3H-Benzo[7]Annulene

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cedrene

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Di- Epi- Alpha- Cedrene-

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Inchi=1/C15H24/C1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/H7,11-13H,5-6,8-9H2,1-4H

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

()-Alpha-Funebrene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

()-alpha-Funebrene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)-alpha-funebrene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(-)-Alpha-Cedrene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(-)-alpha-cedrene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(4As,9Ar)-2,9,9-Trimethyl-5-Methylene-4,4A,6,7,8,9A-Hexahydro-3H-Benzo[7]Annulene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(4aS,9aR)-2,9,9-trimethyl-5-methylene-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(4aS,9aR)-2,9,9-trimethyl-5-methylene-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(4as,9ar)-2,9,9-trimethyl-5-methylene-4,4a,6,7,8,9a-hexahydro-3h-benzo[7]annulene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(4as,9ar)-2,9,9-trimethyl-5-methylene-4,4a,6,7,8,9a-hexahydro-3h-benzo[7]annulene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Alpha-cedrene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Alpha-funebrene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cedrene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cedrene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Di- Epi- Alpha- Cedrene-

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Di- epi- alpha- cedrene-

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Di-epi-alpha-cedrene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Di-epi-alpha-cedrene-

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

InChI=1/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H

Role

preferred

Source

TCMBank

Preferred

Yes

Name

InChI=1/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Inchi=1/C15H24/C1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/H7,11-13H,5-6,8-9H2,1-4H

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Inchi=1/c15h24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13h,5-6,8-9h2,1-4h

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Inchi=1/c15h24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13h,5-6,8-9h2,1-4h

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

alpha-Cedrene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

alpha-Cedrene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Α-Funebrene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Β-Cedrene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

α-Cedrene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

α-cedrene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

α-funebrene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

α-funebrene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

北美圆柏

Role

TCM_name

Source

TCMBank

Preferred

Name

北美圆柏;当归

Role

TCM_name

Source

TCMBank

Preferred

Name

川芎

Role

TCM_name

Source

TCMBank

Preferred

Name

柏树叶

Role

TCM_name

Source

TCMBank

Preferred

Name

独活

Role

TCM_name

Source

TCMBank

Preferred

Name

白朮; 茵陈

Role

TCM_name

Source

TCMBank

Preferred

Name

Artemisia capillaries

Role

TCM_name2

Source

TCMBank

Preferred

Name

BAI SHU YE

Role

TCM_name2

Source

TCMBank

Preferred

Name

BEI MEI YUAN BAI

Role

TCM_name2

Source

TCMBank

Preferred

Name

BEI MEI YUAN BAI;DANG GUI

Role

TCM_name2

Source

TCMBank

Preferred

Name

DU HUO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Atractylodes macrocephala Koidz; Virgate wormwood herb

Role

TCM_name_en

Source

TCMBank

Preferred

Name

CHUAN XIONG

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Chinese Weeping Cypress Leaf

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Doubleteeth Pubescent Angelica

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Red Cedar

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Red Cedar;Chinese AngeIica

Role

TCM_name_en

Source

TCMBank

Preferred

Name

()-1,7-Diepi-alpha-cedrene

Role

alias

Source

TCMBank

Preferred

Name

(+)-?-CEDRENE

Role

alias

Source

TCMBank

Preferred

Name

(+)-Alpha-cedrene

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-alpha-Funebrene

Role

alias

Source

HERB_v2

Preferred

Name

(+)-alpha-Funebrene

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-alpha-Funebrene, >=95.0% (sum of enantiomers, GC)

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-alpha-Funebrene, >=95.0% (sum of enantiomers, GC)

Role

alias

Source

HERB_v2

Preferred

Name

(+)-beta-Cedrene, >=95.0% (sum of enantiomers, GC)

Role

alias

Source

TCMBank

Preferred

Name

(+)-beta-Funebrene

Role

alias

Source

TCMBank

Preferred

Name

(-)-alpha-cedrene

Role

alias

Source

HERB_v2

Preferred

Name

(-)-cedrene

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,2R,5S,7R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene

Role

alias

Source

HERB_v2

Preferred

Name

(1R,2R,5S,7R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,2R,5S)-8-Methylene-2,6,6-trimethyltricyclo[5.3.1.01.5]undecane

Role

alias

Source

TCMBank

Preferred

Name

(1S,6R)-alpha-himachalene

Role

alias

Source

HERB_v2

Preferred

Name

(1S,6R)-alpha-himachalene

Role

alias

Source

itcmdb_public

Preferred

Name

(3R,3aS,7S,8aS)-3,6,8,8-Tetramethyl-2,3,4,7,8,8a-hexahydro-1H-3a,7-methanoazulene

Role

alias

Source

itcmdb_public

Preferred

Name

(3R,3aS,7S,8aS)-3,6,8,8-Tetramethyl-2,3,4,7,8,8a-hexahydro-1H-3a,7-methanoazulene

Role

alias

Source

HERB_v2

Preferred

Name

(3R,3aS,7S,8aS)-3,8,8-Trimethyl-6-methyleneoctahydro-1H-3a,7-methanoazulene

Role

alias

Source

TCMBank

Preferred

Name

(3R-(3alpha,3Abeta,7beta,8aalpha))-octahydro-3,8,8-trimethyl-6-methylene-1H-3a,7-methanoazulene

Role

alias

Source

TCMBank

Preferred

Name

(4aR,9aS)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene

Role

alias

Source

HERB_v2

Preferred

Name

(4aR,9aS)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene

Role

alias

Source

itcmdb_public

Preferred

Name

(4aR,9aS)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo(7)annulene

Role

alias

Source

itcmdb_public

Preferred

Name

(4aR,9aS)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene

Role

alias

Source

HERB_v2

Preferred

Name

(4aR,9aS)-3,5,5-trimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene

Role

alias

Source

itcmdb_public

Preferred

Name

(4aR,9aS)-3,5,5-trimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene

Role

alias

Source

HERB_v2

Preferred

Name

(4aS,9aR)-2,9,9-trimethyl-5-methylidene-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulene

Role

alias

Source

TCMBank

Preferred

Name

19069-48-8

Role

alias

Source

HERB_v2

Preferred

Name

19069-48-8

Role

alias

Source

itcmdb_public

Preferred

Name

1H-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-

Role

alias

Source

itcmdb_public

Preferred

Name

1H-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-

Role

alias

Source

HERB_v2

Preferred

Name

1H-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-, (3R,3aS,7S,8aS)-

Role

alias

Source

itcmdb_public

Preferred

Name

1H-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-, [3R-(3.alpha.,3a.beta.,7.beta.,8a.alpha.)]-

Role

alias

Source

itcmdb_public

Preferred

Name

1H-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-, [3R-(3.alpha.,3a.beta.,7.beta.,8a.alpha.)]-

Role

alias

Source

HERB_v2

Preferred

Name

1H-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-,(3R,3aS,7S,8aS)-

Role

alias

Source

HERB_v2

Preferred

Name

1H-3a,7-Methanoazulene, octahydro-3,8,8-trimethyl-6-methylene-, (3R,3aS,7S,8aS)-

Role

alias

Source

TCMBank

Preferred

Name

1H-3a,7-Methanoazulene, octahydro-3,8,8-trimethyl-6-methylene-, [3R-(3.alpha.,3a.beta.,7.beta.,8a.alpha.)]-

Role

alias

Source

TCMBank

Preferred

Name

1beta,6beta-himachal-4,11-diene

Role

alias

Source

itcmdb_public

Preferred

Name

1beta,6beta-himachal-4,11-diene

Role

alias

Source

HERB_v2

Preferred

Name

2,6,6,8-TETRAMETHYLTRICYCLO[5.3.1.0(1,5)]UNDEC-8-ENE

Role

alias

Source

HERB_v2

Preferred

Name

2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene

Role

alias

Source

itcmdb_public

Preferred

Name

35964-52-4

Role

alias

Source

itcmdb_public

Preferred

Name

35964-52-4

Role

alias

Source

HERB_v2

Preferred

Name

469-61-4

Role

alias

Source

itcmdb_public

Preferred

Name

469-61-4

Role

alias

Source

HERB_v2

Preferred

Name

469-61-4

Role

alias

Source

SymMap_v2

Preferred

Name

47991_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

50894-66-1

Role

alias

Source

itcmdb_public

Preferred

Name

50894-66-1

Role

alias

Source

HERB_v2

Preferred

Name

546-28-1

Role

alias

Source

TCMBank

Preferred

Name

68608-32-2

Role

alias

Source

itcmdb_public

Preferred

Name

68608-32-2

Role

alias

Source

HERB_v2

Preferred

Name

6QL7ERD5Q1

Role

alias

Source

TCMBank

Preferred

Name

A-Cedrene

Role

alias

Source

TCMBank

Preferred

Name

AKOS015896901

Role

alias

Source

TCMBank

Preferred

Name

AKOS015913139

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS015913139

Role

alias

Source

HERB_v2

Preferred

Name

ALPHA-CEDRENE

Role

alias

Source

SymMap_v2

Preferred

Name

CHEBI:49219

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:49219

Role

alias

Source

itcmdb_public

Preferred

Name

CTK8F1427

Role

alias

Source

TCMBank

Preferred

Name

Cedr-8-ene

Role

alias

Source

HERB_v2

Preferred

Name

Cedr-8-ene

Role

alias

Source

itcmdb_public

Preferred

Name

Cedrene

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID0047032

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID0047032

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID30424912

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID30424912

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID701020448

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID701020448

Role

alias

Source

itcmdb_public

Preferred

Name

DYLPEFGBWGEFBB-OSFYFWSMSA-N

Role

alias

Source

TCMBank

Preferred

Name

Di-epi-.alpha.-cedrene

Role

alias

Source

HERB_v2

Preferred

Name

Di-epi-.alpha.-cedrene

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 208-898-8

Role

alias

Source

TCMBank

Preferred

Name

IRAQOCYXUMOFCW-GUIRCDHDSA-N

Role

alias

Source

HERB_v2

Preferred

Name

IRAQOCYXUMOFCW-GUIRCDHDSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

J-500044

Role

alias

Source

HERB_v2

Preferred

Name

J-500044

Role

alias

Source

itcmdb_public

Preferred

Name

KB-62482

Role

alias

Source

TCMBank

Preferred

Name

NS00096275

Role

alias

Source

itcmdb_public

Preferred

Name

NS00096275

Role

alias

Source

HERB_v2

Preferred

Name

UNII-6QL7ERD5Q1

Role

alias

Source

TCMBank

Preferred

Name

ZINC59778864

Role

alias

Source

TCMBank

Preferred

Name

beta-cedrene

Role

alias

Source

TCMBank

Preferred

Name

8.活血化瘀药(33-33)

Role

level1_name

Source

TCMBank

Preferred

Name

blood-activating and stasis-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.活血止痛药(7-7)

Role

level2_name

Source

TCMBank

Preferred

Name

1.补气药(15-15); 3.利水退黄药(5-5)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-activating analgesic medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

qi-tonifying medicinal; water-draining and anti-icteric medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

()-Alpha-Funebrene(-)-Alpha-Cedrene(4As,9Ar)-2,9,9-Trimethyl-5-Methylene-4,4A,6,7,8,9A-Hexahydro-3H-Benzo[7]AnnuleneDi- Epi- Alpha- Cedrene-Inchi=1/C15H24/C1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/H7,11-13H,5-6,8-9H2,1-4H(+)-alpha-funebreneAlpha-cedreneAlpha-funebreneDi-epi-alpha-cedreneDi-epi-alpha-cedrene-Α-FunebreneΒ-Cedreneα-Cedrene北美圆柏北美圆柏;当归川芎柏树叶独活白朮; 茵陈Artemisia capillariesBAI SHU YEBEI MEI YUAN BAIBEI MEI YUAN BAI;DANG GUIDU HUOAtractylodes macrocephala Koidz; Virgate wormwood herbCHUAN XIONGChinese Weeping Cypress LeafDoubleteeth Pubescent AngelicaRed CedarRed Cedar;Chinese AngeIica()-1,7-Diepi-alpha-cedrene(+)-?-CEDRENE(+)-Alpha-cedrene(+)-alpha-Funebrene, >=95.0% (sum of enantiomers, GC)(+)-beta-Cedrene, >=95.0% (sum of enantiomers, GC)(+)-beta-Funebrene(-)-cedrene(1R,2R,5S,7R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene(1S,2R,5S)-8-Methylene-2,6,6-trimethyltricyclo[5.3.1.01.5]undecane(1S,6R)-alpha-himachalene(3R,3aS,7S,8aS)-3,6,8,8-Tetramethyl-2,3,4,7,8,8a-hexahydro-1H-3a,7-methanoazulene(3R,3aS,7S,8aS)-3,8,8-Trimethyl-6-methyleneoctahydro-1H-3a,7-methanoazulene(3R-(3alpha,3Abeta,7beta,8aalpha))-octahydro-3,8,8-trimethyl-6-methylene-1H-3a,7-methanoazulene(4aR,9aS)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene(4aR,9aS)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo(7)annulene(4aR,9aS)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene(4aR,9aS)-3,5,5-trimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene(4aS,9aR)-2,9,9-trimethyl-5-methylidene-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulene19069-48-81H-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-, (3R,3aS,7S,8aS)-1H-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-, [3R-(3.alpha.,3a.beta.,7.beta.,8a.alpha.)]-1H-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-,(3R,3aS,7S,8aS)-1H-3a,7-Methanoazulene, octahydro-3,8,8-trimethyl-6-methylene-, (3R,3aS,7S,8aS)-1H-3a,7-Methanoazulene, octahydro-3,8,8-trimethyl-6-methylene-, [3R-(3.alpha.,3a.beta.,7.beta.,8a.alpha.)]-1beta,6beta-himachal-4,11-diene2,6,6,8-TETRAMETHYLTRICYCLO[5.3.1.0(1,5)]UNDEC-8-ENE2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene35964-52-4469-61-447991_FLUKA50894-66-1546-28-168608-32-26QL7ERD5Q1A-CedreneAKOS015896901AKOS015913139CHEBI:49219CTK8F1427Cedr-8-eneDTXSID0047032DTXSID30424912DTXSID701020448DYLPEFGBWGEFBB-OSFYFWSMSA-NDi-epi-.alpha.-cedreneEINECS 208-898-8IRAQOCYXUMOFCW-GUIRCDHDSA-NJ-500044KB-62482NS00096275UNII-6QL7ERD5Q1ZINC59778864beta-cedrene8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)1.补气药(15-15); 3.利水退黄药(5-5)blood-activating analgesic medicinalqi-tonifying medicinal; water-draining and anti-icteric medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

469-61-450894-66-169-61-4

Herb

HBIN010251HBIN015447HBIN015448HBIN015524HBIN015525HBIN015526HBIN020008HBIN023745HBIN023746HBIN030079

Npass

NPC100570NPC126888NPC137143NPC182158NPC211473NPC3823

Tcmid

235913020830983331553350386518001

Tcmsp

MOL000612MOL002096MOL002190MOL003478MOL006704MOL007509MOL008256MOL010380MOL011445

Sym Map

SMIT00809SMIT03169SMIT04400SMIT04485SMIT08925SMIT09569SMIT11433SMIT15421SMIT18395SMIT23524

Tcm Id

58336945

Pub Chem

101214175108782761176962312302594159395671775098744234852120764310156552024

Tcmbank

TCMBANKIN002783TCMBANKIN003186TCMBANKIN004817TCMBANKIN011812TCMBANKIN025165TCMBANKIN037067TCMBANKIN046642TCMBANKIN049872TCMBANKIN051790TCMBANKIN055379TCMBANKIN060585

Etcm Ingredient

(+)-β-cedrene(4aS,9aR)-2,9,9-trimethyl-5-methylene-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annuleneInChI=1/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4Halpha-Cedrenecedreneα-cedreneα-funebreneβ-cedrene

Itcmdb Generated

ITX-INGREDIENT-13309FB15029ITX-INGREDIENT-25B6C4B6BFE8ITX-INGREDIENT-3DD885127921ITX-INGREDIENT-4968DF2BDED9ITX-INGREDIENT-4ABD87A42560ITX-INGREDIENT-53A788C1A0E6ITX-INGREDIENT-587967D1A6A2ITX-INGREDIENT-658EAF8D85E5ITX-INGREDIENT-65A09B0C1CB4ITX-INGREDIENT-7B6AC23F21A9ITX-INGREDIENT-7FE8546AAB78ITX-INGREDIENT-94A46E1B7AF3ITX-INGREDIENT-99E15AEA6164ITX-INGREDIENT-BA1844B6AC40ITX-INGREDIENT-E57F4ED749ED

Attributes

Merged source attributes and domain-specific metadata.

3.189893.50689

2.080452.10676

Bic

0.764970.84099

Cic

0.399990.71699

Phi

1.78739

Sic

0.816480.89761

Log D

4.1234.177

Sc 0

Sc 1

Sc 2

Type

Blood ingredients,Other ingredientsOther ingredients

Alog P

4.1234.177

Chi 0

10.8449

Chi 1

6.98283

Chi 2

7.41209

In Ch I

InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m0/s1InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15-/m1/s1InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14-/m1/s1InChI=1S/C16H28/c1-11-9-10-16(6)12(2)7-8-14(16)15(4,5)13(11)3/h9,12-14H,7-8,10H2,1-6H3/t12-,13-,14+,16+/m0/s1

Mol Wt

204.357220.4

Pmi X

70.574870.57680.5417

Cas Id

469-61-4

Energy

58.2262.2979.63

Sc 3 C

Sc 3 P

Smiles

C([C@@](C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H])(C([H])([H])[C@@]1([H])C2(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C3([H])[H])(C3([H])[H])=C([H])[H]C1(C([H])([H])[H])(C([H])([H])[H])[C@](C([H])([H])[C@@]2([C@]([H])(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]13[H])([H])C(C([H])([H])[H])=C([H])C2([H])[H]C1([H])([H])[C@](C([H])([H])[H])([H])[C@]2(C([H])([H])[C@@]([H])(C(C([H])([H])[H])=C([H])C2([H])[H])C3(C([H])([H])[H])C([H])([H])[H])[C@@]3([H])C1([H])[H]CC1CCC2C1(CC=C(C(C2(C)C)C)C)CCC1CCC2C13CC=C(C(C3)C2(C)C)C

Zagreb

37 Flag

Chi 3 C

2.0948

Chi 3 P

6.76951

Chi V 0

10.474710.6378

Chi V 1

6.64956.66566

Chi V 2

6.994496.99889

C Count

Kappa 1

10.173

Kappa 2

2.81331

Kappa 3

1.04132

Mol Log P

4.4150000000000044.7252000000000055.051100000000004

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2v2

Alog P Mr

64.62165.694

Chi 3 Ch

Dipole X

Dipole Y

-1e-050

Dipole Z

-0.000010

Iac Mean

0.96123

In Ch Ikey

IRAQOCYXUMOFCW-GUIRCDHDSA-NIRAQOCYXUMOFCW-KYEXWDHISA-NIRAQOCYXUMOFCW-OSFYFWSMSA-NIRAQOCYXUMOFCW-UHFFFAOYSA-NWRWMRLUKBJPBOP-TTZDDIAXSA-NZJSIKVDEOWWVEH-ZIAGYGMSSA-N

Is Chiral

Ob Score

22.73522.7352639222.73526449.40949.4094477749.40944850.9026040150.90351.1446251651.14552.8752.8700839552.87008454.695298954.69529955.56099355.5609931355.561

Suppress

Tcm Name

北美圆柏北美圆柏;当归川芎柏树叶独活白朮; 茵陈

Admet Bbb

1.121.137

Chi V 3 C

1.964762.00997

Chi V 3 P

6.276556.29788

Es Sum D O

Es Sum T N

E Adj Equ

209.037

E Adj Mag

339.763

Hba Count

Hbd Count

Iac Total

37.4882

Jurs Rasa

Jurs Rncg

0.125260.14306

Jurs Rncs

3.025387.94756

Jurs Rpcg

Jurs Rpcs

Jurs Rpsa

Jurs Sasa

356.01356.251367.12

Jurs Tasa

356.01356.251367.12

Jurs Tpsa

Num Atoms

Num Bonds

Num Rings

Shadow Xy

50.689151.583551.5841

Shadow Xz

39.075943.005343.0059

Shadow Yz

33.76733.767338.0282

Shadow Nu

1.52441.524421.55114

Tcm Name2

Artemisia capillariesBAI SHU YEBEI MEI YUAN BAIBEI MEI YUAN BAI;DANG GUIDU HUO

V Adj Equ

137.838

V Adj Mag

172.974

Mol2 Path

/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/白朮/structure/cedrene.mol2/TCM_database/2003_3d_all/1272.mol2/TCM_database/2007_3d_all/03350.mol2/TCM_database/2007_3d_all/03351.mol2/TCM_database/2007_3d_all/08002.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/alpha-Cedrene.mol2

Reference

22, 658

Chi V 3 Ch

Dipole Mag

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

9.93024

Kappa 2 Am

2.69992

Kappa 3 Am

0.98984

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

Es Sum Aas N

Es Sum D Ch2

04.398

Es Sum Dds N

Es Sum Ds Ch

02.567

Es Sum Dss C

1.6061.687

Es Sum S Ch3

7.5399.938

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-356.01-356.251-367.12

Jurs Dpsa 3

18.288418.302721.1917

Jurs Fnsa 1

Jurs Fnsa 2

-0.67601-0.69338

Jurs Fnsa 3

-0.05138-0.05773

Jurs Fpsa 1

Jurs Fpsa 2

Jurs Fpsa 3

Jurs Pnsa 1

356.01356.251367.12

Jurs Pnsa 2

-240.665-240.828-254.55

Jurs Pnsa 3

-18.2884-18.3027-21.1917

Jurs Ppsa 1

Jurs Ppsa 3

Jurs Wnsa 1

126.743126.915134.777

Jurs Wnsa 2

-85.6789-85.7952-93.4504

Jurs Wnsa 3

-6.51086-6.52036-7.7799

Jurs Wpsa 1

Jurs Wpsa 3

Num Pi Bonds

Tcm Name En

Atractylodes macrocephala Koidz; Virgate wormwood herbCHUAN XIONGChinese Weeping Cypress LeafDoubleteeth Pubescent AngelicaRed CedarRed Cedar;Chinese AngeIica

Level1 Name

13.补虚药(60-62); 4.利水渗湿药(27-27)8.活血化瘀药(33-33)

Level2 Name

1.活血止痛药(7-7)1.补气药(15-15); 3.利水退黄药(5-5)

Admet Psa 2 D

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

5.8457.093

Es Sum Ss Nh2

Es Sum Sss Ch

2.8552.865

Es Sum Sss Nh

Es Sum Ssss C

1.1621.273

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

4.1234.177

Admet Ext Ppb

-0.8466220.980211

Drug Likeness

0.5010.513

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

1.538841.552931.55294

Shadow Xyfrac

0.620150.64585

Shadow Xzfrac

0.660610.67696

Shadow Yzfrac

0.644490.72168

Strain Energy

14.3818.089.61

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

204.188

Molecular Sasa

380.537381.505

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

9.578689.840779.84079

Shadow Ylength

8.116098.116178.53312

Shadow Zlength

6.175226.455396.4555

Level1 Name En

blood-activating and stasis-resolving medicinaltonifying and replenishing medicinal; dampness-resolving medicinal

Level2 Name En

blood-activating analgesic medicinalqi-tonifying medicinal; water-draining and anti-icteric medicinal

Admet Bbb Level

Isomeric Smiles

CC1=C[C@@H]2[C@H](CC1)C(=C)CCCC2(C)CCC1CCC2C13CC=C(C(C3)C2(C)C)CC[C@@H]1CC[C@@H]2[C@@]13CC=C([C@@H](C3)C2(C)C)CC[C@@H]1CC[C@@H]2[C@]13CC=C([C@H](C3)C2(C)C)CC[C@H]1CC[C@H]2[C@@]1(CC=C([C@@H](C2(C)C)C)C)CC[C@H]1CC[C@H]2[C@@]13CC=C([C@@H](C3)C2(C)C)C

Molecular Savol

322.229323.237

Molecule Weight

204.39218.42

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-1.07207-1.98704

Admet Solubility

-5.43-5.477

Canonical Smiles

CC1=CC2C(CC1)C(=C)CCCC2(C)CCC1CCC2C1(CC=C(C(C2(C)C)C)C)CCC1CCC2C13CC=C(C(C3)C2(C)C)C

Herb Alias Names

(1S,6R)-alpha-himachalene1beta,6beta-himachal-4,11-dieneCHEBI:49219(4aR,9aS)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene(4aR,9aS)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene(4aR,9aS)-3,5,5-trimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene(4AR,9as)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo(7)annulene(4aR,9aS)-3,5,5-trimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo(7)annulene(4aR,9aS)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo(7)annulene(4aR,9aS)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo(7)annulene1beta,6beta-himachal-4,11-diene

Minimized Energy

44.2148.6165.25

Molecular Weight

204.190

Molecular Volume

195.16197.91198.25

Molecular Weight

204.35204.35 g/mol204.351220.39 g/mol

Molecule Formula

C15H24

Num Macro Chains

Molecular Formula

C15H24

Molecular Formula

C15H24C16H28

Molecular Formula

C15H24C16H28

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-4.452-4.524

Admet Ext Hepatotoxic

-4.5921-4.88417

Admet Unknown Alog P98

Molecular Surface Area

237.26240.94

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

Admet Ext Ppb Applicability#Md

7.847748.22908

Fda Maximum Daily Dose (Fdamdd)

0.5960.6720.8620.9480.9550.9560.957

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

11.016712.7308

Admet Ext Ppb Applicability#Mdpvalue

0.9999440.999996

Molecular Fractional Polar Surface Area

Admet Ext Hepatotoxic Applicability#Md

7.755778.52937

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.0005720.021458

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.691390.938414

Quantitative Estimate Of Drug Likeness（Qed）

0.5010.513