Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9548
- Core Entity Id
- 13781
- Source Entity Count
- 1
- Preferred Name
- Acinospesigenin b
- Name En
- Pubchem Id
- 21581816
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C=O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC
- Molecular Formula
- C31H46O7
- Molecular Weight
- 530.7020
- Inchikey
- NBBXEAXEXHPVRT-FLORRLIPSA-N
- Inchi
- InChI=1S/C31H46O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,17,19-23,33-34H,8-16H2,1-6H3,(H,35,36)/t19-,20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1
- Isomeric Smiles
- C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)C=O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.5365
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acinospesigenin B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Acinospesigenin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Acinospesigenin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Acinospesigenin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acinospesigenin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acinospesigenin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
商陆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHANG LU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Pokeweed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,4aR,6aR,6aS,6bR,8aR,9S,10R,11S,12aR,14bS)-9-formyl-10,11-dihydroxy-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,4aR,6aR,6aS,6bR,8aR,9S,10R,11S,12aR,14bS)-9-formyl-10,11-dihydroxy-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
597580-23-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
597580-23-9
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
商陆SHANG LUIndian Pokeweed(2S,4aR,6aR,6aS,6bR,8aR,9S,10R,11S,12aR,14bS)-9-formyl-10,11-dihydroxy-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid597580-23-9
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014557
Tcmid
547
Sym Map
SMIT14171
Pub Chem
21581816
Tcmbank
TCMBANKIN044799
Etcm Ingredient
Acinospesigenin B
Itcmdb Generated
ITX-INGREDIENT-F96F9E3DAF66
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C31H46O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,17,19-23,33-34H,8-16H2,1-6H3,(H,35,36)/t19-,20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1
Mol Wt
530.7020000000002
Mol Log P
4.536500000000004
Version
v1,v2
In Ch Ikey
NBBXEAXEXHPVRT-FLORRLIPSA-N
Suppress
0
Tcm Name
商陆
Tcm Name2
SHANG LU
Mol2 Path
/TCM_database/2007_3d_all/00547.mol2
Reference
4714
Num Hdonors
3
Tcm Name En
Indian Pokeweed
Drug Likeness
0.278
Num Hacceptors
6
Isomeric Smiles
C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)C=O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C=O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC
Herb Alias Names
(2S,4aR,6aR,6aS,6bR,8aR,9S,10R,11S,12aR,14bS)-9-formyl-10,11-dihydroxy-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid597580-23-9
Molecular Weight
530.320
Molecular Weight
530.7 g/mol
Molecule Formula
C31H46O7
Molecular Formula
C31H46O7
Molecular Formula
C31H46O7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.153
Quantitative Estimate Of Drug Likeness（Qed）
0.278