Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 3Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33284
- Core Entity Id
- 40188
- Source Entity Count
- 1
- Preferred Name
- Siaresinolic acid
- Name En
- Pubchem Id
- 12315525
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1O)C)C(=O)O)C
- Molecular Formula
- C30H48O4
- Molecular Weight
- 472.7100
- Inchikey
- GKSMIYCLWJISJQ-FHEHKIEFSA-N
- Inchi
- InChI=1S/C30H48O4/c1-25(2)14-16-30(24(33)34)17-15-28(6)18(22(30)23(25)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)C)(C)C)O
- Cas Id
- 108529-23-3
- Ob Score
- 11.7150
- Mol Logp
- 4.6677
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.2320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1S,4Ar,6Ar,6As,6Br,8Ar,10S,12Ar,14Bs)-1-Hydroxy-2,2,6A,6B,9,9,12A-Heptamethyl-10-[(2S,3R,4S,5R)-3,4,5-Trihydroxyoxan-2-Yl]Oxy-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1S,4Ar,6Ar,6As,6Br,8Ar,10S,12Ar,14Bs)-1-Hydroxy-2,2,6A,6B,9,9,12A-Heptamethyl-10-[(2S,3R,4S,5R)-3,4,5-Trihydroxyoxan-2-Yl]Oxy-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1s,4ar,6ar,6as,6br,8ar,10s,12ar,14bs)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1s,4ar,6ar,6as,6br,8ar,10s,12ar,14bs)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Siaresinolic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Siaresinolic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Siaresinolic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
siaresinolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
siaresinolic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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
(1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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
(1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-tetrahydropyranyl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
C17067
Role
alias
Source
HERB_v2
Preferred
No
Name
C17067
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80903
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80903
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL495641
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL495641
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27151401
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27151401
Role
alias
Source
itcmdb_public
Preferred
No
Name
Siaresinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Siaresinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Siaresinolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Siaresinolate
Role
alias
Source
HERB_v2
Preferred
No
Name
siaresinolicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,4Ar,6Ar,6As,6Br,8Ar,10S,12Ar,14Bs)-1-Hydroxy-2,2,6A,6B,9,9,12A-Heptamethyl-10-[(2S,3R,4S,5R)-3,4,5-Trihydroxyoxan-2-Yl]Oxy-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid(1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid(1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid(1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-tetrahydropyranyl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidC17067CHEBI:80903CHEMBL495641Q27151401SiaresinolSiaresinolatesiaresinolicacid
Cross References
Trusted external identifiers retained for this final record.
Cas
108529-23-3511-77-3
Herb
HBIN003259HBIN043956
Npass
NPC187722
Tcmid
1983925297
Tcmsp
MOL007993MOL007994MOL012198
Sym Map
SMIT09332SMIT09333SMIT12990
Pub Chem
1231552521770233
Tcmbank
TCMBANKIN027077TCMBANKIN036054
Etcm Ingredient
(1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidsiaresinolic acid
Itcmdb Generated
ITX-INGREDIENT-3B6D5B124BE6ITX-INGREDIENT-AE46D2C8AD5E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H48O4/c1-25(2)14-16-30(24(33)34)17-15-28(6)18(22(30)23(25)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1InChI=1S/C35H56O8/c1-30(2)14-16-35(29(40)41)17-15-33(6)19(24(35)27(30)39)8-9-22-32(5)12-11-23(31(3,4)21(32)10-13-34(22,33)7)43-28-26(38)25(37)20(36)18-42-28/h8,20-28,36-39H,9-18H2,1-7H3,(H,40,41)/t20-,21+,22-,23+,24-,25+,26-,27+,28+,32+,33-,34-,35+/m1/s1
Mol Wt
472.7100000000003604.8250000000005
Cas Id
108529-23-3
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1O)C)C(=O)O)C
Mol Log P
4.6677000000000066.204400000000009
Version
v1,v2
In Ch Ikey
GKSMIYCLWJISJQ-FHEHKIEFSA-NKFALHTDSQSJCFC-LLICELPBSA-N
Ob Score
11.71511.715207911.71520816.9153115116.91531151;22.4295210516.915312
Suppress
0
Num Hdonors
35
Drug Likeness
0.2320.397
Num Hacceptors
37
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)C)(C)C)OC[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O
Molecule Weight
472.78604.91
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1O)C)C(=O)O)CCC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C2C1O)C)C(=O)O)C
Molecular Weight
472.360604.400
Molecular Weight
472.7604.81
Molecular Formula
C30H48O4C35H56O8
Molecular Formula
C30H48O4C35H56O8
Molecular Formula
C30H48O4C35H56O8
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.2870.510
Quantitative Estimate Of Drug Likeness（Qed）
0.2320.397