ITCMDBv1
IngredientID 40014

(1s,4as,4br,7r,10as)-1,4a,7-trimethyl-7-vinyl-3,4,4b,5,6,9,10,10a-octahydro-2h-phenanthrene-1-carboxylic acid

C20H30O2

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Relationship Network

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Herb: 11Ingredient: 1Target: 23Links: 35
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
40014
Core Entity Id
79031
Source Entity Count
1
Preferred Name
(1s,4as,4br,7r,10as)-1,4a,7-trimethyl-7-vinyl-3,4,4b,5,6,9,10,10a-octahydro-2h-phenanthrene-1-carboxylic acid
Name En
Pubchem Id
24721193
Smiles Canonical
CC1(CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)C=C
Molecular Formula
C20H30O2
Molecular Weight
302.4580
Inchikey
MHVJRKBZMUDEEV-JVJLKXRTSA-N
Inchi
InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18+,19+,20+/m1/s1
Isomeric Smiles
C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CCC[C@]3(C)C(=O)O)C)C=C
Cas Id
Ob Score
16.6790
Mol Logp
5.2062
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
2
Drug Likeness
0.7110
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(1S,4As,4Br,7R,10As)-1,4A,7-Trimethyl-7-Vinyl-3,4,4B,5,6,9,10,10A-Octahydro-2H-Phenanthrene-1-Carboxylic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1S,4As,4Br,7R,10As)-1,4A,7-Trimethyl-7-Vinyl-3,4,4B,5,6,9,10,10A-Octahydro-2H-Phenanthrene-1-Carboxylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1S,4aS,4bR,7R,10aS)-1,4a,7-trimethyl-7-vinyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1S,4aS,4bR,7R,10aS)-1,4a,7-trimethyl-7-vinyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1s,4as,4br,7r,10as)-1,4a,7-trimethyl-7-vinyl-3,4,4b,5,6,9,10,10a-octahydro-2h-phenanthrene-1-carboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1s,4as,4br,7r,10as)-1,4a,7-trimethyl-7-vinyl-3,4,4b,5,6,9,10,10a-octahydro-2h-phenanthrene-1-carboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1S,4aS,4bR,7R,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50466104
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50466104
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4281843
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4281843
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Epi-sandaracopimaric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-epi-sandaracopimaricacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
假地枫皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIA DI FENG PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Jiadifengpi Anisetree
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,4aS,4bR,7R,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acidBDBM50466104CHEMBL42818434-Epi-sandaracopimaric acid4-epi-sandaracopimaricacid假地枫皮JIA DI FENG PIJiadifengpi Anisetree

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003264HBIN010367
Npass
NPC86930
Tcmid
17357318107009
Tcmsp
MOL013115
Sym Map
SMIT13812
Pub Chem
2472119312309236
Tcmbank
TCMBANKIN019874TCMBANKIN036740
Etcm Ingredient
(1S,4aS,4bR,7R,10aS)-1,4a,7-trimethyl-7-vinyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid4-Epi-sandaracopimaric acid
Itcmdb Generated
ITX-INGREDIENT-AED5B3EE4B31ITX-INGREDIENT-3A6235780AE8ITX-INGREDIENT-DF35A8E16693

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18+,19+,20+/m1/s1
Mol Wt
302.458
Mol Log P
5.206200000000004
Version
v1,v2
In Ch Ikey
MHVJRKBZMUDEEV-JVJLKXRTSA-N
Ob Score
16.67916.6793837216.679384
Suppress
0
Tcm Name
假地枫皮
Tcm Name2
JIA DI FENG PI
Mol2 Path
/TCM_database/2007_3d_all/07010.mol2
Reference
4560
Num Hdonors
1
Tcm Name En
Jiadifengpi Anisetree
Drug Likeness
0.711
Num Hacceptors
1
Isomeric Smiles
C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CCC[C@]3(C)C(=O)O)C)C=C
Molecule Weight
302.5
Canonical Smiles
CC1(CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)C=C
Herb Alias Names
CHEMBL4281843BDBM50466104
Molecular Weight
302.220
Molecular Weight
302.5
Molecular Formula
C20H30O2
Molecular Formula
C20H30O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.351
Quantitative Estimate Of Drug Likeness（Qed）
0.711