Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17652
- Core Entity Id
- 22792
- Source Entity Count
- 1
- Preferred Name
- Dulcioic acid
- Name En
- Pubchem Id
- 101051955
- Smiles Canonical
- CC1C(CCC2(C1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C)C(=O)O
- Molecular Formula
- C30H48O3
- Molecular Weight
- 456.7110
- Inchikey
- PSVZSZBQAZPKNI-IEGIENCHSA-N
- Inchi
- InChI=1S/C30H48O3/c1-18-19(25(32)33)10-13-27(4)16-17-29(6)20(24(18)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22+,23-,24-,27+,28-,29+,30+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H](CC[C@]2([C@@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 7.0895
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4140
- Polar Surface Area
- 58.0000
- Molecular Volume
- 353.0000
- Alogp
- 6.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dulcioic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dulcioic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dulcioic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
dulcioic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1R,2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
78516-69-5
Role
alias
Source
HERB_v2
Preferred
No
Name
78516-69-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS026674277
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS026674277
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5207388
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5207388
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0024216
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0024216
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9258
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9258
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3788
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3788
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid78516-69-5AKOS026674277CHEMBL5207388CS-0024216FS-9258HY-N3788
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024547
Tcmid
27108
Pub Chem
101051955138113960
Tcmbank
TCMBANKIN044215
Etcm Ingredient
dulcioic acid
Itcmdb Generated
ITX-INGREDIENT-431FC1BEB5F7
Attributes
Merged source attributes and domain-specific metadata.
Alog P
6
In Ch I
InChI=1S/C30H48O3/c1-18-19(25(32)33)10-13-27(4)16-17-29(6)20(24(18)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22+,23-,24-,27+,28-,29+,30+/m0/s1
Mol Wt
456.7110000000002
Smiles
CC1C(CCC2(C1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C)C(=O)O
37 Flag
37
C Count
30
Mol Log P
7.089500000000008
N Count
0
O Count
3
P Count
0
S Count
0
In Ch Ikey
PSVZSZBQAZPKNI-IEGIENCHSA-N
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/雷公藤/Structure/dulcioic acid.mol2
Num Hdonors
2
Num H Donors
2
Drug Likeness
0.414
Num Hacceptors
2
Isomeric Smiles
C[C@H]1[C@@H](CC[C@]2([C@@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C)C(=O)O
Num H Acceptors
3
Canonical Smiles
CC1C(CCC2(C1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C)C(=O)O
Herb Alias Names
78516-69-5(1R,2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acidCHEMBL5207388HY-N3788AKOS026674277FS-9258CS-0024216
Molecular Weight
456.360
Molecular Volume
353
Molecular Weight
456.7 g/mol
Molecular Formula
C30H48O3
Molecular Formula
C30H48O3
Molecular Formula
C30H48O3
Num Rotatable Bonds
1
Num Rotatable Bonds
1
Molecular Polar Surface Area
58
Fda Maximum Daily Dose (Fdamdd)
0.640
Quantitative Estimate Of Drug Likeness（Qed）
0.414