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
- 33445
- Core Entity Id
- 40365
- Source Entity Count
- 1
- Preferred Name
- Siraitic acid c
- Name En
- Pubchem Id
- 5321334
- Smiles Canonical
- CC1=C2CCC3C(C2CCC1=O)C(=O)CC4(C3(CCC4C(C)CCC=C(C)C(=O)O)C)C
- Molecular Formula
- C28H40O4
- Molecular Weight
- 440.6240
- Inchikey
- AZHNBRFDDOPONL-WUJSIRMVSA-N
- Inchi
- InChI=1S/C28H40O4/c1-16(7-6-8-17(2)26(31)32)21-13-14-27(4)22-11-9-19-18(3)23(29)12-10-20(19)25(22)24(30)15-28(21,27)5/h8,16,20-22,25H,6-7,9-15H2,1-5H3,(H,31,32)/b17-8+/t16-,20+,21-,22-,25?,27?,28-/m1/s1
- Isomeric Smiles
- CC1=C2CC[C@@H]3C([C@H]2CCC1=O)C(=O)C[C@]4(C3(CC[C@@H]4[C@H](C)CC/C=C(\C)/C(=O)O)C)C
- Cas Id
- 214962-60-4
- Ob Score
- 1.6596
- Mol Logp
- 6.1508
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Siraitic Acid C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Siraitic acid c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Siraitic acid c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
siraitic acid C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
siraitic acid C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E,6R)-2-methyl-6-[(8R,10R,13R,17R)-4,13,14-trimethyl-3,11-dioxo-2,6,7,8,9,10,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NT0F6
Role
alias
Source
TCMBank
Preferred
No
Name
siraiticacid c
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E,6R)-2-methyl-6-[(8R,10R,13R,17R)-4,13,14-trimethyl-3,11-dioxo-2,6,7,8,9,10,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acidAC1NT0F6siraiticacid c
Cross References
Trusted external identifiers retained for this final record.
Cas
214962-60-4
Herb
HBIN044140
Npass
NPC300554
Tcmid
1995731935
Tcmsp
MOL010108
Sym Map
SMIT11179SMIT17723SMIT19473
Pub Chem
5321334
Tcmbank
TCMBANKIN003336
Etcm Ingredient
siraitic acid C
Itcmdb Generated
ITX-INGREDIENT-D7D275539DA0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H40O4/c1-16(7-6-8-17(2)26(31)32)21-13-14-27(4)22-11-9-19-18(3)23(29)12-10-20(19)25(22)24(30)15-28(21,27)5/h8,16,20-22,25H,6-7,9-15H2,1-5H3,(H,31,32)/b17-8+/t16-,20+,21-,22-,25?,27?,28-/m1/s1
Mol Wt
440.6240000000002
Cas Id
214962-60-4
Smiles
CC1=C2CCC3C(C2CCC1=O)C(=O)CC4(C3(CCC4C(C)CCC=C(C)C(=O)O)C)C
Mol Log P
6.150800000000006
Version
v1,v2
In Ch Ikey
AZHNBRFDDOPONL-WUJSIRMVSA-N
Ob Score
1.659561.6595601581.66
Suppress
1
Num Hdonors
1
Drug Likeness
0.52
Num Hacceptors
3
Isomeric Smiles
CC1=C2CC[C@@H]3C([C@H]2CCC1=O)C(=O)C[C@]4(C3(CC[C@@H]4[C@H](C)CC/C=C(\C)/C(=O)O)C)C
Molecule Weight
1045.36
Canonical Smiles
CC1=C2CCC3C(C2CCC1=O)C(=O)CC4(C3(CCC4C(C)CCC=C(C)C(=O)O)C)C
Molecular Weight
1044.550
Molecular Weight
440.61
Molecular Formula
C52H84O21
Molecular Formula
C28H40O4
Molecular Formula
C28H40O4
Num Rotatable Bonds
5
Link Ingredient Id
11179.0
Fda Maximum Daily Dose (Fdamdd)
0.026
Quantitative Estimate Of Drug Likeness（Qed）
0.094