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: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5506
- Core Entity Id
- 9311
- Source Entity Count
- 1
- Preferred Name
- (+)-(4→2)-abeo-kolavelool-3-oicacid
- Name En
- Pubchem Id
- 5318832
- Smiles Canonical
- CC1CCC2(C(C1(C)CCC(C)(C=C)O)CC(=C2C)C(=O)O)C
- Molecular Formula
- C20H32O3
- Molecular Weight
- 320.4730
- Inchikey
- SOBYMLTWZSESRW-XKBGQOJESA-N
- Inchi
- InChI=1S/C20H32O3/c1-7-18(4,23)10-11-19(5)13(2)8-9-20(6)14(3)15(17(21)22)12-16(19)20/h7,13,16,23H,1,8-12H2,2-6H3,(H,21,22)/t13-,16-,18+,19+,20+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC[C@](C)(C=C)O)CC(=C2C)C(=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.5671
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-(4->2)-Abeo-kolavelool-3-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-(4→2)-abeo-kolavelool-3-oicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-(4→2)-abeo-kolavelool-3-oicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-(4→2)-abeo-kolavelool-3-oicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(+)-(4->2)-Abeo-kolavelool-3-oic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009868
Tcmid
2
Pub Chem
5318832
Tcmbank
TCMBANKIN018719
Etcm Ingredient
(+)-(4->2)-Abeo-kolavelool-3-oic acid
Itcmdb Generated
ITX-INGREDIENT-BEB78DFCFF57
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H32O3/c1-7-18(4,23)10-11-19(5)13(2)8-9-20(6)14(3)15(17(21)22)12-16(19)20/h7,13,16,23H,1,8-12H2,2-6H3,(H,21,22)/t13-,16-,18+,19+,20+/m1/s1
Mol Wt
320.473
Smiles
CC1CCC2(C(C1(C)CCC(C)(C=C)O)CC(=C2C)C(=O)O)C
Mol Log P
4.567100000000003
In Ch Ikey
SOBYMLTWZSESRW-XKBGQOJESA-N
Num Hdonors
2
Drug Likeness
0.73
Num Hacceptors
2
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC[C@](C)(C=C)O)CC(=C2C)C(=O)O)C
Canonical Smiles
CC1CCC2(C(C1(C)CCC(C)(C=C)O)CC(=C2C)C(=O)O)C
Molecular Weight
320.240
Molecular Formula
C20H32O3
Molecular Formula
C20H34O3
Molecular Formula
C20H32O3
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.028
Quantitative Estimate Of Drug Likeness（Qed）
0.730