Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14948
- Core Entity Id
- 19780
- Source Entity Count
- 1
- Preferred Name
- Coccinic acid
- Name En
- Pubchem Id
- 124845081
- Smiles Canonical
- CC(CCC=C(C)C(=O)O)C1CCC2(C1(CC=C3C2CCC4C3(CCC(=O)C4(C)C)C)C)C
- Molecular Formula
- C30H46O3
- Molecular Weight
- 454.6950
- Inchikey
- HGNBFRRLBCNAAD-FUILTSNHSA-N
- Inchi
- InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,14,19,21,23-24H,8-9,11-13,15-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,23-,24+,28-,29-,30+/m1/s1
- Isomeric Smiles
- C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.6079
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coccinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Coccinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
coccinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Coccinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Coccinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(24E)-3-Oxolanosta-9(11),24-dien-26-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(24E)-3-Oxolanosta-9(11),24-dien-26-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761519
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761519
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0023932
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0023932
Role
alias
Source
itcmdb_public
Preferred
No
Name
F92812
Role
alias
Source
HERB_v2
Preferred
No
Name
F92812
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3608
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3608
Role
alias
Source
itcmdb_public
Preferred
No
Name
coccinicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Coccinic acid(24E)-3-Oxolanosta-9(11),24-dien-26-oic acidAKOS040761519CS-0023932F92812HY-N3608coccinicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021190
Npass
NPC191940
Tcmid
337363861
Pub Chem
124845081
Tcmbank
TCMBANKIN049794
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,14,19,21,23-24H,8-9,11-13,15-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,23-,24+,28-,29-,30+/m1/s1
Mol Wt
454.6950000000003
Smiles
CC(CCC=C(C)C(=O)O)C1CCC2(C1(CC=C3C2CCC4C3(CCC(=O)C4(C)C)C)C)C
Mol Log P
7.607900000000009
In Ch Ikey
HGNBFRRLBCNAAD-FUILTSNHSA-N
Mol2 Path
/TCM_database/2007_3d_all/03861.mol2
Reference
2436, 2523
Num Hdonors
1
Drug Likeness
0.343
Num Hacceptors
2
Isomeric Smiles
C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
Canonical Smiles
CC(CCC=C(C)C(=O)O)C1CCC2(C1(CC=C3C2CCC4C3(CCC(=O)C4(C)C)C)C)C
Herb Alias Names
(24E)-3-Oxolanosta-9(11),24-dien-26-oic acid(+)-Coccinic acidHY-N3608AKOS040761519CS-0023932F92812
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Num Rotatable Bonds
5