Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4141
- Core Entity Id
- 7789
- Source Entity Count
- 1
- Preferred Name
- 3beta-hydroxysandara copimaric acid
- Name En
- Pubchem Id
- 101200911
- Smiles Canonical
- CC1(CCC2C(=C1)CCC3C2(CCC(C3(C)C(=O)O)O)C)C=C
- Molecular Formula
- C20H30O3
- Molecular Weight
- 318.4570
- Inchikey
- ZPZXDIXYWKXDHN-AEVHBADWSA-N
- Inchi
- InChI=1S/C20H30O3/c1-5-18(2)10-8-14-13(12-18)6-7-15-19(14,3)11-9-16(21)20(15,4)17(22)23/h5,12,14-16,21H,1,6-11H2,2-4H3,(H,22,23)/t14-,15+,16-,18-,19+,20-/m0/s1
- Isomeric Smiles
- C[C@@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CC[C@@H]([C@@]3(C)C(=O)O)O)C)C=C
- Cas Id
- Ob Score
- Mol Logp
- 4.1770
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3beta-Hydroxysandara copimaric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3beta-hydroxysandara copimaric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta-hydroxysandara copimaric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3beta-hydroxysandara copimaric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-Hydroxysandaracopimaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxysandaracopimaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
35951-45-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
35951-45-2
Role
alias
Source
HERB_v2
Preferred
No
Name
3β-hydroxysandara copimaricacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Hydroxysandaracopimaric acid35951-45-23β-hydroxysandara copimaricacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008260
Npass
NPC269802
Tcmid
1068731269
Pub Chem
101200911
Tcmbank
TCMBANKIN044716
Etcm Ingredient
3beta-Hydroxysandara copimaric acid
Itcmdb Generated
ITX-INGREDIENT-71E41B573A1D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O3/c1-5-18(2)10-8-14-13(12-18)6-7-15-19(14,3)11-9-16(21)20(15,4)17(22)23/h5,12,14-16,21H,1,6-11H2,2-4H3,(H,22,23)/t14-,15+,16-,18-,19+,20-/m0/s1
Mol Wt
318.4570000000001
Smiles
CC1(CCC2C(=C1)CCC3C2(CCC(C3(C)C(=O)O)O)C)C=C
Mol Log P
4.177000000000003
In Ch Ikey
ZPZXDIXYWKXDHN-AEVHBADWSA-N
Mol2 Path
/TCM_database/2003_3d_all/4172.mol2
Reference
6
Num Hdonors
2
Drug Likeness
0.751
Num Hacceptors
2
Isomeric Smiles
C[C@@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CC[C@@H]([C@@]3(C)C(=O)O)O)C)C=C
Canonical Smiles
CC1(CCC2C(=C1)CCC3C2(CCC(C3(C)C(=O)O)O)C)C=C
Herb Alias Names
3-Hydroxysandaracopimaric acid35951-45-2
Molecular Weight
318.220
Molecular Weight
318.4 g/mol
Molecular Formula
C20H30O3
Molecular Formula
C20H30O3
Molecular Formula
C20H30O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.715
Quantitative Estimate Of Drug Likeness（Qed）
0.751