Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9373
- Core Entity Id
- 13585
- Source Entity Count
- 1
- Preferred Name
- Acantrifoicacid a
- Name En
- Pubchem Id
- 91886677
- Smiles Canonical
- CC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C(=O)O)C)C)C(=O)O)C(=C)CO)C
- Molecular Formula
- C32H48O7
- Molecular Weight
- 544.7290
- Inchikey
- LIKVRUAPPXCRHS-ZESURFQCSA-N
- Inchi
- InChI=1S/C32H48O7/c1-18(17-33)20-9-14-32(27(37)38)16-15-29(4)21(25(20)32)7-8-22-28(3)12-11-24(39-19(2)34)31(6,26(35)36)23(28)10-13-30(22,29)5/h20-25,33H,1,7-17H2,2-6H3,(H,35,36)(H,37,38)/t20-,21+,22+,23+,24+,25+,28+,29+,30+,31-,32-/m0/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2[C@]1(C)C(=O)O)C)C)C(=O)O)C(=C)CO)C
- Cas Id
- Ob Score
- Mol Logp
- 5.6974
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acantrifoic acid A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Acantrifoic acid A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acantrifoicacid a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acantrifoicacid a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
刺三甲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CI SAN JIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Trifoliate Acanthopanax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bS)-9-acetyloxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bS)-9-acetyloxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
654663-85-1
Role
alias
Source
HERB_v2
Preferred
No
Name
654663-85-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032949015
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032949015
Role
alias
Source
HERB_v2
Preferred
No
Name
Acantrifoic acid A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acantrifoic acid A
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Acantrifoic acid A刺三甲CI SAN JIATrifoliate Acanthopanax(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bS)-9-acetyloxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid654663-85-1AKOS032949015
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014356
Npass
NPC110024
Tcmid
91
Pub Chem
91886677
Tcmbank
TCMBANKIN004154TCMBANKIN035990
Etcm Ingredient
Acantrifoic acid A
Itcmdb Generated
ITX-INGREDIENT-3FA105A6C098ITX-INGREDIENT-F3AD94BDA874
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H48O7/c1-18(17-33)20-9-14-32(27(37)38)16-15-29(4)21(25(20)32)7-8-22-28(3)12-11-24(39-19(2)34)31(6,26(35)36)23(28)10-13-30(22,29)5/h20-25,33H,1,7-17H2,2-6H3,(H,35,36)(H,37,38)/t20-,21+,22+,23+,24+,25+,28+,29+,30+,31-,32-/m0/s1
Mol Wt
544.7290000000004
Smiles
CC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C(=O)O)C)C)C(=O)O)C(=C)CO)C
Mol Log P
5.697400000000006
In Ch Ikey
LIKVRUAPPXCRHS-ZESURFQCSA-N
Tcm Name
刺三甲
Tcm Name2
CI SAN JIA
Mol2 Path
/TCM_database/2007_3d_all/00091.mol2
Reference
4412
Num Hdonors
3
Tcm Name En
Trifoliate Acanthopanax
Drug Likeness
0.3
Num Hacceptors
5
Isomeric Smiles
CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2[C@]1(C)C(=O)O)C)C)C(=O)O)C(=C)CO)C
Canonical Smiles
CC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C(=O)O)C)C)C(=O)O)C(=C)CO)C
Herb Alias Names
Acantrifoic acid A654663-85-1(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bS)-9-acetyloxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acidAKOS032949015
Molecular Weight
544.340
Molecular Weight
544.7 g/mol
Molecular Formula
C32H48O7
Molecular Formula
C32H48O7
Molecular Formula
C32H48O7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.030
Quantitative Estimate Of Drug Likeness（Qed）
0.300