Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37981
- Core Entity Id
- 60847
- Source Entity Count
- 1
- Preferred Name
- 12beta-hydroxycoccinic acid
- Name En
- Pubchem Id
- 73603982
- Smiles Canonical
- CC(CCC=C(C)C(=O)O)C1CCC2(C1(C(C=C3C2CCC4C3(CCC(=O)C4(C)C)C)O)C)C
- Molecular Formula
- C30H46O4
- Molecular Weight
- 470.6940
- Inchikey
- XIPFQFBCZWXQES-NBDUFKOESA-N
- Inchi
- InChI=1S/C30H46O4/c1-18(9-8-10-19(2)26(33)34)20-13-16-29(6)21-11-12-23-27(3,4)24(31)14-15-28(23,5)22(21)17-25(32)30(20,29)7/h10,17-18,20-21,23,25,32H,8-9,11-16H2,1-7H3,(H,33,34)/b19-10-/t18-,20-,21-,23+,25-,28-,29+,30+/m1/s1
- Isomeric Smiles
- C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1([C@@H](C=C3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.5787
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
12-beta-Hydroxycoccinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
12beta-hydroxycoccinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
12beta-hydroxycoccinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(Z,6R)-6-[(5R,8S,10S,12R,13R,14S,17R)-12-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z,6R)-6-[(5R,8S,10S,12R,13R,14S,17R)-12-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
12-beta-Hydroxycoccinic acid(Z,6R)-6-[(5R,8S,10S,12R,13R,14S,17R)-12-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000754
Tcmid
342009928
Pub Chem
73603982
Etcm Ingredient
12-beta-Hydroxycoccinic acid
Itcmdb Generated
ITX-INGREDIENT-EF6F63B786F1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O4/c1-18(9-8-10-19(2)26(33)34)20-13-16-29(6)21-11-12-23-27(3,4)24(31)14-15-28(23,5)22(21)17-25(32)30(20,29)7/h10,17-18,20-21,23,25,32H,8-9,11-16H2,1-7H3,(H,33,34)/b19-10-/t18-,20-,21-,23+,25-,28-,29+,30+/m1/s1
Mol Wt
470.6940000000004
Mol Log P
6.578700000000008
In Ch Ikey
XIPFQFBCZWXQES-NBDUFKOESA-N
Num Hdonors
2
Drug Likeness
0.352
Num Hacceptors
3
Isomeric Smiles
C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1([C@@H](C=C3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C
Canonical Smiles
CC(CCC=C(C)C(=O)O)C1CCC2(C1(C(C=C3C2CCC4C3(CCC(=O)C4(C)C)C)O)C)C
Herb Alias Names
(Z,6R)-6-[(5R,8S,10S,12R,13R,14S,17R)-12-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoic acid
Molecular Weight
470.340
Molecular Formula
C30H46O4
Molecular Formula
C30H46O4
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.912
Quantitative Estimate Of Drug Likeness（Qed）
0.352