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
- 30007
- Core Entity Id
- 36538
- Source Entity Count
- 1
- Preferred Name
- Pinnatasterone
- Name En
- Pinnatasterone
- Pubchem Id
- 101218682
- Smiles Canonical
- CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(CCC(C(C)(C)O)O)O)O
- Molecular Formula
- C27H44O7
- Molecular Weight
- 480.6420
- Inchikey
- VUBCOFCCIFBERZ-MRHAYEGBSA-N
- Inchi
- InChI=1S/C27H44O7/c1-23(2,32)22(31)8-10-26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-9-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22?,24+,25+,26-,27+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)(CCC(C(C)(C)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.8540
- Num H Donors
- 6
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pinnatasterone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pinnatasterone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pinnatasterone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-((2S)-2,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S)-2,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2071189
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2071189
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL990967
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL990967
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-((2S)-2,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-6-one(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S)-2,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-oneCHEMBL2071189SCHEMBL990967
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039971
Npass
NPC104775
Tcmid
32337
Pub Chem
10121868215214617
Tcmbank
TCMBANKIN017868
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H44O7/c1-23(2,32)22(31)8-10-26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-9-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22?,24+,25+,26-,27+/m0/s1
Mol Wt
480.6420000000003
Smiles
CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(CCC(C(C)(C)O)O)O)O
Mol Log P
1.854000000000001
In Ch Ikey
VUBCOFCCIFBERZ-MRHAYEGBSA-N
Num Hdonors
6
Drug Likeness
0.353
Num Hacceptors
7
Isomeric Smiles
C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)(CCC(C(C)(C)O)O)O)O
Canonical Smiles
CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(CCC(C(C)(C)O)O)O)O
Herb Alias Names
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-((2S)-2,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-6-one(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S)-2,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-oneSCHEMBL990967CHEMBL2071189
Molecular Weight
480.6 g/mol
Molecular Formula
C27H44O7
Molecular Formula
C27H44O7
Num Rotatable Bonds
5