Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 9Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34126
- Core Entity Id
- 41128
- Source Entity Count
- 1
- Preferred Name
- Suaveolic acid
- Name En
- Pubchem Id
- 76685109
- Smiles Canonical
- CC(C)C1CCC2=C(C1O)CCC3C2(CCCC3(C)C(=O)O)C
- Molecular Formula
- C20H32O3
- Molecular Weight
- 320.4730
- Inchikey
- SXGCIBIVJREBBY-OXFYLXMTSA-N
- Inchi
- InChI=1S/C20H32O3/c1-12(2)13-6-8-15-14(17(13)21)7-9-16-19(15,3)10-5-11-20(16,4)18(22)23/h12-13,16-17,21H,5-11H2,1-4H3,(H,22,23)/t13-,16+,17-,19+,20+/m0/s1
- Isomeric Smiles
- CC(C)[C@@H]1CCC2=C([C@H]1O)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C
- Cas Id
- 51593-38-5
- Ob Score
- 12.7400
- Mol Logp
- 4.4010
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Suaveolic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Suaveolic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Suaveolic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Suaveolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Suaveolic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1R,4aS,7S)-8-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NT0M7
Role
alias
Source
TCMBank
Preferred
No
Name
suaveolic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,4aS,7S)-8-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylic acidAC1NT0M7
Cross References
Trusted external identifiers retained for this final record.
Cas
51593-38-5
Herb
HBIN045035
Npass
NPC311122
Tcmid
2041525240
Tcmsp
MOL012199
Sym Map
SMIT12991SMIT18813
Pub Chem
76685109
Tcmbank
TCMBANKIN012501
Etcm Ingredient
Suaveolic acid
Itcmdb Generated
ITX-INGREDIENT-77C09894A37B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H32O3/c1-12(2)13-6-8-15-14(17(13)21)7-9-16-19(15,3)10-5-11-20(16,4)18(22)23/h12-13,16-17,21H,5-11H2,1-4H3,(H,22,23)/t13-,16+,17-,19+,20+/m0/s1
Mol Wt
320.473
Cas Id
51593-38-5
Smiles
CC(C)C1CCC2=C(C1O)CCC3C2(CCCC3(C)C(=O)O)C
Mol Log P
4.401000000000003
Version
v1,v2
In Ch Ikey
SXGCIBIVJREBBY-OXFYLXMTSA-N
Ob Score
12.7412.7403112.74031013
Suppress
1
Num Hdonors
2
Drug Likeness
0.741
Num Hacceptors
2
Isomeric Smiles
CC(C)[C@@H]1CCC2=C([C@H]1O)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C
Molecule Weight
321.53
Canonical Smiles
CC(C)C1CCC2=C(C1O)CCC3C2(CCCC3(C)C(=O)O)C
Molecular Weight
320.240
Molecular Weight
320.47
Molecular Formula
C20H32O3
Molecular Formula
C20H32O3
Molecular Formula
C20H32O3
Num Rotatable Bonds
2
Link Ingredient Id
12991.0
Fda Maximum Daily Dose (Fdamdd)
0.251
Quantitative Estimate Of Drug Likeness（Qed）
0.741