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
- 33446
- Core Entity Id
- 40366
- Source Entity Count
- 1
- Preferred Name
- Siraitic acid d
- Name En
- Pubchem Id
- 5321335
- Smiles Canonical
- CC1=C2CCC3C(C2CCC1=O)C(=O)CC4(C3(CCC4C(C)(CCC=C(C)C(=O)O)O)C)C
- Molecular Formula
- C28H40O5
- Molecular Weight
- 456.6230
- Inchikey
- OAKCRDTXMOBPDZ-QFZNNKABSA-N
- Inchi
- InChI=1S/C28H40O5/c1-16(25(31)32)7-6-13-28(5,33)23-12-14-26(3)20-10-8-18-17(2)21(29)11-9-19(18)24(20)22(30)15-27(23,26)4/h7,19-20,23-24,33H,6,8-15H2,1-5H3,(H,31,32)/b16-7+/t19-,20+,23-,24?,26?,27+,28-/m0/s1
- Isomeric Smiles
- CC1=C2CC[C@@H]3C([C@H]2CCC1=O)C(=O)C[C@]4(C3(CC[C@@H]4[C@](C)(CC/C=C(\C)/C(=O)O)O)C)C
- Cas Id
- 214962-61-5
- Ob Score
- 5.3060
- Mol Logp
- 5.2657
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Siraitic Acid D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Siraitic acid d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Siraitic acid d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
siraitic acid D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
siraitic acid D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E,6S)-6-hydroxy-2-methyl-6-[(8R,10R,13R,17S)-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
AC1NT0F9
Role
alias
Source
TCMBank
Preferred
No
Name
siraitic acid d
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E,6S)-6-hydroxy-2-methyl-6-[(8R,10R,13R,17S)-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 acidAC1NT0F9
Cross References
Trusted external identifiers retained for this final record.
Cas
214962-61-5
Herb
HBIN044141
Npass
NPC202701
Tcmid
1995831936
Tcmsp
MOL010109
Sym Map
SMIT11180SMIT17724SMIT19474
Pub Chem
5321335
Tcmbank
TCMBANKIN002463
Etcm Ingredient
siraitic acid D
Itcmdb Generated
ITX-INGREDIENT-28E1931CAFA6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H40O5/c1-16(25(31)32)7-6-13-28(5,33)23-12-14-26(3)20-10-8-18-17(2)21(29)11-9-19(18)24(20)22(30)15-27(23,26)4/h7,19-20,23-24,33H,6,8-15H2,1-5H3,(H,31,32)/b16-7+/t19-,20+,23-,24?,26?,27+,28-/m0/s1
Mol Wt
456.6230000000002
Cas Id
214962-61-5
Smiles
CC1=C2CCC3C(C2CCC1=O)C(=O)CC4(C3(CCC4C(C)(CCC=C(C)C(=O)O)O)C)C
Mol Log P
5.265700000000006
Version
v1,v2
In Ch Ikey
OAKCRDTXMOBPDZ-QFZNNKABSA-N
Ob Score
5.3059847815.3059855.306
Suppress
1
Num Hdonors
2
Drug Likeness
0.55
Num Hacceptors
4
Isomeric Smiles
CC1=C2CC[C@@H]3C([C@H]2CCC1=O)C(=O)C[C@]4(C3(CC[C@@H]4[C@](C)(CC/C=C(\C)/C(=O)O)O)C)C
Molecule Weight
1353.68
Canonical Smiles
CC1=C2CCC3C(C2CCC1=O)C(=O)CC4(C3(CCC4C(C)(CCC=C(C)C(=O)O)O)C)C
Molecular Weight
1352.660
Molecular Weight
456.61
Molecular Formula
C64H104O30
Molecular Formula
C28H40O5
Molecular Formula
C28H40O5
Num Rotatable Bonds
5
Link Ingredient Id
11180.0
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.053