IngredientID 37146

(z)-calamenene

C15H22

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Herb: 12Ingredient: 1Target: 13Links: 25

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 37146
Core Entity Id: 44491
Source Entity Count: 1
Preferred Name: (z)-calamenene
Name En
Pubchem Id: 10224
Smiles Canonical: CC1CCC(C2=C1C=CC(=C2)C)C(C)C
Molecular Formula: C15H22
Molecular Weight: 202.3410
Inchikey: PGTJIOWQJWHTJJ-CHWSQXEVSA-N
Inchi: InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3
Isomeric Smiles: CC1CCC(C2=C1C=CC(=C2)C)C(C)C
Cas Id: 483-77-2
Ob Score: 17.3110
Mol Logp: 4.6319
Num H Donors: 0
Num H Acceptors: 0
Num Rotatable Bonds: 1
Drug Likeness: 0.6220
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(E)-Calamenene

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(Z)-Calamenene

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(1R,4R)-4-Isopropyl-1,6-Dimethyltetralin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(1R,4R)-4-isopropyl-1,6-dimethyltetralin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1r,4r)-4-isopropyl-1,6-dimethyltetralin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(1r,4r)-4-isopropyl-1,6-dimethyltetralin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(E)-Calamenene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(E)-calamenene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(E)-calamenene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(Z)-Calamenene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(e)-calamenene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(e)-calamenene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(z)-calamenene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(z)-calamenene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

1,2,3,4-tetrahydro-4-isopropyl-1,6-dimethylnaphthalene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1,2,3,4-tetrahydro-4-isopropyl-1,6-dimethylnaphthalene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

1s,cis-calamenene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1s-cis-calamenene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1s-cis-calamenene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Trans-calamenene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Trans-calamenene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(+)-CIS-CALAMENE

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-CIS-CALAMENE

Role

alias

Source

HERB_v2

Preferred

Name

(+)-Calamenene

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-Calamenene

Role

alias

Source

HERB_v2

Preferred

Name

(+)-trans-Calamenene

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-trans-Calamenene

Role

alias

Source

HERB_v2

Preferred

Name

(+/-)-Cadina-1,3,5-triene

Role

alias

Source

itcmdb_public

Preferred

Name

(+/-)-Cadina-1,3,5-triene

Role

alias

Source

HERB_v2

Preferred

Name

(+/-)-cis-Calamenene

Role

alias

Source

itcmdb_public

Preferred

Name

(+/-)-cis-Calamenene

Role

alias

Source

HERB_v2

Preferred

Name

(1R,4R)-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene

Role

alias

Source

TCMBank

Preferred

Name

(1R,4R)-4-isopropyl-1,6-dimethyl-tetralin

Role

alias

Source

TCMBank

Preferred

Name

(1R,4S)-4-Isopropyl-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,4S)-4-Isopropyl-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene

Role

alias

Source

HERB_v2

Preferred

Name

(1S,4R)-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene

Role

alias

Source

TCMBank

Preferred

Name

(1S,4R)-4-isopropyl-1,6-dimethyltetralin

Role

alias

Source

TCMBank

Preferred

Name

(1S,4S)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,4S)-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene

Role

alias

Source

HERB_v2

Preferred

Name

(1S,4S)-4-Isopropyl-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene

Role

alias

Source

HERB_v2

Preferred

Name

(1S,4S)-4-Isopropyl-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene

Role

alias

Source

itcmdb_public

Preferred

Name

(7R,10R)-CALAMENENE

Role

alias

Source

itcmdb_public

Preferred

Name

(7R,10R)-CALAMENENE

Role

alias

Source

HERB_v2

Preferred

Name

(E)-Calamene

Role

alias

Source

HERB_v2

Preferred

Name

(E)-Calamene

Role

alias

Source

itcmdb_public

Preferred

Name

(Z)-calamenene

Role

alias

Source

HERB_v2

Preferred

Name

(Z)-calamenene

Role

alias

Source

itcmdb_public

Preferred

Name

1,2,3,4-TETRAHYDRO-4-ISOPROPYL-1,6-DIMETHYLNAPHTHALENE

Role

alias

Source

HERB_v2

Preferred

Name

1,2,3,4-TETRAHYDRO-4-ISOPROPYL-1,6-DIMETHYLNAPHTHALENE

Role

alias

Source

itcmdb_public

Preferred

Name

1,6-DIMETHYL-4-ISOPROPYLTETRALIN

Role

alias

Source

HERB_v2

Preferred

Name

1,6-DIMETHYL-4-ISOPROPYLTETRALIN

Role

alias

Source

itcmdb_public

Preferred

Name

1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene

Role

alias

Source

itcmdb_public

Preferred

Name

1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene

Role

alias

Source

HERB_v2

Preferred

Name

22339-23-7

Role

alias

Source

itcmdb_public

Preferred

Name

22339-23-7

Role

alias

Source

HERB_v2

Preferred

Name

35943-92-1

Role

alias

Source

HERB_v2

Preferred

Name

35943-92-1

Role

alias

Source

itcmdb_public

Preferred

Name

4-isopropyl-1,6-dimethyl-1,2,3,4-tetrahydro-naphthalene

Role

alias

Source

HERB_v2

Preferred

Name

4-isopropyl-1,6-dimethyl-1,2,3,4-tetrahydro-naphthalene

Role

alias

Source

itcmdb_public

Preferred

Name

40772-39-2

Role

alias

Source

itcmdb_public

Preferred

Name

40772-39-2

Role

alias

Source

HERB_v2

Preferred

Name

483-77-2

Role

alias

Source

HERB_v2

Preferred

Name

483-77-2

Role

alias

Source

itcmdb_public

Preferred

Name

4H1Y6V04B0

Role

alias

Source

HERB_v2

Preferred

Name

4H1Y6V04B0

Role

alias

Source

itcmdb_public

Preferred

Name

5C6W67N6XM

Role

alias

Source

HERB_v2

Preferred

Name

5C6W67N6XM

Role

alias

Source

itcmdb_public

Preferred

Name

6617-49-8

Role

alias

Source

HERB_v2

Preferred

Name

6617-49-8

Role

alias

Source

itcmdb_public

Preferred

Name

72937-55-4

Role

alias

Source

HERB_v2

Preferred

Name

72937-55-4

Role

alias

Source

itcmdb_public

Preferred

Name

73209-42-4

Role

alias

Source

HERB_v2

Preferred

Name

73209-42-4

Role

alias

Source

itcmdb_public

Preferred

Name

BP6FM49LSX

Role

alias

Source

HERB_v2

Preferred

Name

BP6FM49LSX

Role

alias

Source

itcmdb_public

Preferred

Name

Calamenene I

Role

alias

Source

itcmdb_public

Preferred

Name

Calamenene I

Role

alias

Source

HERB_v2

Preferred

Name

Calamenene II

Role

alias

Source

HERB_v2

Preferred

Name

Calamenene II

Role

alias

Source

itcmdb_public

Preferred

Name

Calamenene, cis-(+)-

Role

alias

Source

HERB_v2

Preferred

Name

Calamenene, cis-(+)-

Role

alias

Source

itcmdb_public

Preferred

Name

Calamenene, trans-(+)-

Role

alias

Source

itcmdb_public

Preferred

Name

Calamenene, trans-(+)-

Role

alias

Source

HERB_v2

Preferred

Name

IT SHOULD BE NOTED THAT cis-calamenene is eluted late vs trans-calamenene

Role

alias

Source

HERB_v2

Preferred

Name

IT SHOULD BE NOTED THAT cis-calamenene is eluted late vs trans-calamenene

Role

alias

Source

itcmdb_public

Preferred

Name

Naphthalene, 1,2,3,4-tetrahydro-1,6-dimethyl-4-(1-methylethyl)-, (1R,4S)-

Role

alias

Source

HERB_v2

Preferred

Name

Naphthalene, 1,2,3,4-tetrahydro-1,6-dimethyl-4-(1-methylethyl)-, (1R,4S)-

Role

alias

Source

itcmdb_public

Preferred

Name

Naphthalene, 1,2,3,4-tetrahydro-1,6-dimethyl-4-(1-methylethyl)-, (1R,4S)-rel-

Role

alias

Source

itcmdb_public

Preferred

Name

Naphthalene, 1,2,3,4-tetrahydro-1,6-dimethyl-4-(1-methylethyl)-, (1R,4S)-rel-

Role

alias

Source

HERB_v2

Preferred

Name

Naphthalene, 1,2,3,4-tetrahydro-1,6-dimethyl-4-(1-methylethyl)-, (1S,4R)-

Role

alias

Source

HERB_v2

Preferred

Name

Naphthalene, 1,2,3,4-tetrahydro-1,6-dimethyl-4-(1-methylethyl)-, (1S,4R)-

Role

alias

Source

itcmdb_public

Preferred

Name

Naphthalene, 1,2,3,4-tetrahydro-1,6-dimethyl-4-(1-methylethyl)-, (1S-cis)-

Role

alias

Source

itcmdb_public

Preferred

Name

Naphthalene, 1,2,3,4-tetrahydro-1,6-dimethyl-4-(1-methylethyl)-, (1S-cis)-

Role

alias

Source

HERB_v2

Preferred

Name

PGTJIOWQJWHTJJ-QWHCGFSZSA-N

Role

alias

Source

HERB_v2

Preferred

Name

PGTJIOWQJWHTJJ-QWHCGFSZSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

R8O22WBF8L

Role

alias

Source

itcmdb_public

Preferred

Name

R8O22WBF8L

Role

alias

Source

HERB_v2

Preferred

Name

SUQ88Q1Q6F

Role

alias

Source

itcmdb_public

Preferred

Name

SUQ88Q1Q6F

Role

alias

Source

HERB_v2

Preferred

Name

UNII-BP6FM49LSX

Role

alias

Source

HERB_v2

Preferred

Name

UNII-BP6FM49LSX

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-XCK5IBT7TK

Role

alias

Source

HERB_v2

Preferred

Name

UNII-XCK5IBT7TK

Role

alias

Source

itcmdb_public

Preferred

Name

XCK5IBT7TK

Role

alias

Source

HERB_v2

Preferred

Name

XCK5IBT7TK

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(E)-Calamenene(1R,4R)-4-Isopropyl-1,6-Dimethyltetralin1,2,3,4-tetrahydro-4-isopropyl-1,6-dimethylnaphthalene1s,cis-calamenene1s-cis-calameneneTrans-calamenene(+)-CIS-CALAMENE(+)-Calamenene(+)-trans-Calamenene(+/-)-Cadina-1,3,5-triene(+/-)-cis-Calamenene(1R,4R)-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene(1R,4R)-4-isopropyl-1,6-dimethyl-tetralin(1R,4S)-4-Isopropyl-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene(1S,4R)-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene(1S,4R)-4-isopropyl-1,6-dimethyltetralin(1S,4S)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene(1S,4S)-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene(1S,4S)-4-Isopropyl-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene(7R,10R)-CALAMENENE(E)-Calamene1,6-DIMETHYL-4-ISOPROPYLTETRALIN1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene22339-23-735943-92-14-isopropyl-1,6-dimethyl-1,2,3,4-tetrahydro-naphthalene40772-39-2483-77-24H1Y6V04B05C6W67N6XM6617-49-872937-55-473209-42-4BP6FM49LSXCalamenene ICalamenene IICalamenene, cis-(+)-Calamenene, trans-(+)-IT SHOULD BE NOTED THAT cis-calamenene is eluted late vs trans-calameneneNaphthalene, 1,2,3,4-tetrahydro-1,6-dimethyl-4-(1-methylethyl)-, (1R,4S)-Naphthalene, 1,2,3,4-tetrahydro-1,6-dimethyl-4-(1-methylethyl)-, (1R,4S)-rel-Naphthalene, 1,2,3,4-tetrahydro-1,6-dimethyl-4-(1-methylethyl)-, (1S,4R)-Naphthalene, 1,2,3,4-tetrahydro-1,6-dimethyl-4-(1-methylethyl)-, (1S-cis)-PGTJIOWQJWHTJJ-QWHCGFSZSA-NR8O22WBF8LSUQ88Q1Q6FUNII-BP6FM49LSXUNII-XCK5IBT7TKXCK5IBT7TK

Cross References

Trusted external identifiers retained for this final record.

Cas

483-77-2

Herb

HBIN000591HBIN003125HBIN003325HBIN024781HBIN046728HBIN048841

Npass

NPC245971NPC252539NPC279969NPC7965

Tcmid

294029413342736027368614043240433

Tcmsp

MOL000677MOL004079MOL010947

Sym Map

SMIT03222SMIT06058SMIT11910

Tcm Id

531560209104

Pub Chem

10224112986251230224264290226429077

Tcmbank

TCMBANKIN005522TCMBANKIN022313TCMBANKIN023673

Etcm Ingredient

(E)-calamenene

Itcmdb Generated

ITX-INGREDIENT-9E4C01C74BD9

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13+/m0/s1InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13+/m1/s1InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13-/m0/s1InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13-/m1/s1

Mol Wt

202.341

Smiles

CC1CCC(C2=C1C=CC(=C2)C)C(C)C

Mol Log P

4.631920000000004

Version

v1,v2

In Ch Ikey

PGTJIOWQJWHTJJ-CHWSQXEVSA-NPGTJIOWQJWHTJJ-OLZOCXBDSA-NPGTJIOWQJWHTJJ-QWHCGFSZSA-NPGTJIOWQJWHTJJ-STQMWFEESA-NPGTJIOWQJWHTJJ-UHFFFAOYSA-N

Ob Score

17.31117.3113126517.31131317.46817.46827417.4682741817.7508845717.751

Suppress

Num Hdonors

Drug Likeness

0.622

Num Hacceptors

Isomeric Smiles

CC1CCC(C2=C1C=CC(=C2)C)C(C)CC[C@@H]1CC[C@@H](C2=C1C=CC(=C2)C)C(C)CC[C@@H]1CC[C@H](C2=C1C=CC(=C2)C)C(C)CC[C@H]1CC[C@@H](C2=C1C=CC(=C2)C)C(C)CC[C@H]1CC[C@H](C2=C1C=CC(=C2)C)C(C)C

Molecule Weight

202.37

Canonical Smiles

CC1CCC(C2=C1C=CC(=C2)C)C(C)C

Herb Alias Names

1,6-DIMETHYL-4-ISOPROPYLTETRALIN(E)-Calamene6617-49-81,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene(+/-)-cis-Calamenene(Z)-calamenene4-isopropyl-1,6-dimethyl-1,2,3,4-tetrahydro-naphthaleneCalamenene ICalamenene II

Molecular Weight

202.170

Molecular Weight

0202.34

Molecular Formula

C15H22

Molecular Formula

C15H22

Molecular Formula

C15H22

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.233

Quantitative Estimate Of Drug Likeness（Qed）

0.622