Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19482
- Core Entity Id
- 24836
- Source Entity Count
- 1
- Preferred Name
- Fumotoshidin a
- Name En
- Pubchem Id
- 192228
- Smiles Canonical
- CC1(C2CC=C3CC(CCC3C2(CC(C1=O)O)C)(C)C(CO)O)C
- Molecular Formula
- C20H32O4
- Molecular Weight
- 336.4720
- Inchikey
- NZHPGYUQZUOTLL-DJXZQIQKSA-N
- Inchi
- InChI=1S/C20H32O4/c1-18(2)15-6-5-12-9-19(3,16(23)11-21)8-7-13(12)20(15,4)10-14(22)17(18)24/h5,13-16,21-23H,6-11H2,1-4H3/t13-,14+,15-,16+,19+,20+/m1/s1
- Isomeric Smiles
- C[C@@]1(CC[C@@H]2C(=CC[C@H]3[C@]2(C[C@@H](C(=O)C3(C)C)O)C)C1)[C@H](CO)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4585
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fumotoshidin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fumotoshidin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fumotoshidin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
fumotoshidin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(1H)-Phenanthrenone, 7-(1,2-dihydroxyethyl)-3,4,4a,4b,5,6,7,8,10,10a-decahydro-3-hydroxy-1,1,4a,7-tetramethyl-, (3S-(3alpha,4abeta,4balpha,7beta(S*),10aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
2(1H)-Phenanthrenone, 7-(1,2-dihydroxyethyl)-3,4,4a,4b,5,6,7,8,10,10a-decahydro-3-hydroxy-1,1,4a,7-tetramethyl-, (3S-(3alpha,4abeta,4balpha,7beta(S*),10aalpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,15,16-Trihydroxy-ent-pimar-7-en-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,15,16-Trihydroxy-ent-pimar-7-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,15,16-Trihydroxypimar-7-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,15,16-Trihydroxypimar-7-en-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
89354-44-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
89354-44-9
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601008766
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601008766
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one2(1H)-Phenanthrenone, 7-(1,2-dihydroxyethyl)-3,4,4a,4b,5,6,7,8,10,10a-decahydro-3-hydroxy-1,1,4a,7-tetramethyl-, (3S-(3alpha,4abeta,4balpha,7beta(S*),10aalpha))-2,15,16-Trihydroxy-ent-pimar-7-en-3-one2,15,16-Trihydroxypimar-7-en-3-one89354-44-9DTXSID601008766
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026831
Tcmid
7998
Pub Chem
192228
Tcmbank
TCMBANKIN038878
Etcm Ingredient
Fumotoshidin A
Itcmdb Generated
ITX-INGREDIENT-DDC6E51F2037
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H32O4/c1-18(2)15-6-5-12-9-19(3,16(23)11-21)8-7-13(12)20(15,4)10-14(22)17(18)24/h5,13-16,21-23H,6-11H2,1-4H3/t13-,14+,15-,16+,19+,20+/m1/s1
Mol Wt
336.4720000000001
Smiles
CC1(C2CC=C3CC(CCC3C2(CC(C1=O)O)C)(C)C(CO)O)C
Mol Log P
2.458500000000002
In Ch Ikey
NZHPGYUQZUOTLL-DJXZQIQKSA-N
Mol2 Path
/TCM_database/2003_3d_all/3166.mol2
Reference
1538
Num Hdonors
3
Drug Likeness
0.677
Num Hacceptors
4
Isomeric Smiles
C[C@@]1(CC[C@@H]2C(=CC[C@H]3[C@]2(C[C@@H](C(=O)C3(C)C)O)C)C1)[C@H](CO)O
Canonical Smiles
CC1(C2CC=C3CC(CCC3C2(CC(C1=O)O)C)(C)C(CO)O)C
Herb Alias Names
89354-44-92,15,16-Trihydroxy-ent-pimar-7-en-3-one(3S,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one2(1H)-Phenanthrenone, 7-(1,2-dihydroxyethyl)-3,4,4a,4b,5,6,7,8,10,10a-decahydro-3-hydroxy-1,1,4a,7-tetramethyl-, (3S-(3alpha,4abeta,4balpha,7beta(S*),10aalpha))-DTXSID6010087662,15,16-Trihydroxypimar-7-en-3-one
Molecular Weight
336.230
Molecular Weight
336.5 g/mol
Molecular Formula
C20H32O4
Molecular Formula
C20H32O4
Molecular Formula
C20H32O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.497
Quantitative Estimate Of Drug Likeness（Qed）
0.677