Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 3Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38886
- Core Entity Id
- 68513
- Source Entity Count
- 1
- Preferred Name
- 16-carboxytotarol
- Name En
- Pubchem Id
- 15694359
- Smiles Canonical
- CC(C)C1=C(C=CC2=C1CCC3C2(CCCC3(C)C(=O)O)C)O
- Molecular Formula
- C20H28O3
- Molecular Weight
- 316.4410
- Inchikey
- ODFSGGBGOKCJFA-AHRSYUTCSA-N
- Inchi
- InChI=1S/C20H28O3/c1-12(2)17-13-6-9-16-19(3,14(13)7-8-15(17)21)10-5-11-20(16,4)18(22)23/h7-8,12,16,21H,5-6,9-11H2,1-4H3,(H,22,23)/t16-,19-,20+/m1/s1
- Isomeric Smiles
- CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.6105
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
16-Carboxytotarol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
16-carboxytotarol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
16-carboxytotarol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
16-carboxytotarol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,4AS,10AR)-7-HYDROXY-8-ISOPROPYL-1,4A-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-1-CARBOXYLIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4AS,10AR)-7-HYDROXY-8-ISOPROPYL-1,4A-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-1-CARBOXYLIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4aS,10aR)-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4aS,10aR)-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4b-Carboxy-19-nortotarol
Role
alias
Source
HERB_v2
Preferred
No
Name
4b-Carboxy-19-nortotarol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4beta-Carboxy-19-nortotarol
Role
alias
Source
HERB_v2
Preferred
No
Name
4beta-Carboxy-19-nortotarol
Role
alias
Source
itcmdb_public
Preferred
No
Name
55102-39-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
55102-39-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761158
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761158
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL517672
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL517672
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8722
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8722
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,4AS,10AR)-7-HYDROXY-8-ISOPROPYL-1,4A-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-1-CARBOXYLIC ACID(1S,4aS,10aR)-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid4b-Carboxy-19-nortotarol4beta-Carboxy-19-nortotarol55102-39-1AKOS040761158CHEMBL517672FS-8722
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001845
Tcmid
3185
Pub Chem
15694359
Tcmbank
TCMBANKIN027943
Etcm Ingredient
16-Carboxytotarol
Itcmdb Generated
ITX-INGREDIENT-4BA8402E9CD7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O3/c1-12(2)17-13-6-9-16-19(3,14(13)7-8-15(17)21)10-5-11-20(16,4)18(22)23/h7-8,12,16,21H,5-6,9-11H2,1-4H3,(H,22,23)/t16-,19-,20+/m1/s1
Mol Wt
316.4409999999999
Smiles
CC(C)C1=C(C=CC2=C1CCC3C2(CCCC3(C)C(=O)O)C)O
Mol Log P
4.610500000000004
In Ch Ikey
ODFSGGBGOKCJFA-AHRSYUTCSA-N
Num Hdonors
2
Drug Likeness
0.837
Num Hacceptors
2
Isomeric Smiles
CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)O)C)O
Canonical Smiles
CC(C)C1=C(C=CC2=C1CCC3C2(CCCC3(C)C(=O)O)C)O
Herb Alias Names
4beta-Carboxy-19-nortotarol55102-39-1(1S,4aS,10aR)-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid4b-Carboxy-19-nortotarolCHEMBL517672AKOS040761158FS-8722(1S,4AS,10AR)-7-HYDROXY-8-ISOPROPYL-1,4A-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-1-CARBOXYLIC ACID
Molecular Weight
316.200
Molecular Formula
C20H28O3
Molecular Formula
C20H28O3
Molecular Formula
C20H28O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.243
Quantitative Estimate Of Drug Likeness（Qed）
0.837