ITCMDBv1
IngredientID 32311

Saikogenin D

C30H48O4

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32311
Core Entity Id
39104
Source Entity Count
1
Preferred Name
Saikogenin d
Name En
Saikogenin D
Pubchem Id
9890994
Smiles Canonical
CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)CO)C
Molecular Formula
C30H48O4
Molecular Weight
472.7100
Inchikey
QGNVMEXLLPGQEV-IULQVHCXSA-N
Inchi
InChI=1S/C30H48O4/c1-25(2)13-14-30(18-32)20(15-25)19-7-8-22-26(3)11-10-23(33)27(4,17-31)21(26)9-12-28(22,5)29(19,6)16-24(30)34/h7-8,21-24,31-34H,9-18H2,1-6H3/t21-,22-,23+,24-,26+,27+,28-,29-,30-/m1/s1
Isomeric Smiles
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5([C@@H](C[C@]43C)O)CO)(C)C)C)(C)CO)O
Cas Id
5573-16-0
Ob Score
Mol Logp
5.0046
Num H Donors
4
Num H Acceptors
4
Num Rotatable Bonds
2
Drug Likeness
0.4560
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Saikogenin D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Saikogenin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Saikogenin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Saikogenin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
紫胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sickle-leaved Hare’s-ear
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicene-3,8-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicene-3,8-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5573-16-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
5573-16-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760685
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760685
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3792565
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3792565
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0032494
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0032494
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-67377
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-67377
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N4237
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N4237
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-28757
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-28757
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8156259
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8156259
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

紫胡ZI HUSickle-leaved Hare’s-ear(3S,4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicene-3,8-diol5573-16-0AKOS040760685CHEMBL3792565CS-0032494DA-67377HY-N4237MS-28757SCHEMBL8156259

Cross References

Trusted external identifiers retained for this final record.

Cas
5573-16-0
Herb
HBIN042776
Npass
NPC237795
Tcmid
19117
Tcm Id
1311
Pub Chem
9890994
Tcmbank
TCMBANKIN049343
Etcm Ingredient
Saikogenin D
Itcmdb Generated
ITX-INGREDIENT-5C97EDD6822C

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H48O4/c1-25(2)13-14-30(18-32)20(15-25)19-7-8-22-26(3)11-10-23(33)27(4,17-31)21(26)9-12-28(22,5)29(19,6)16-24(30)34/h7-8,21-24,31-34H,9-18H2,1-6H3/t21-,22-,23+,24-,26+,27+,28-,29-,30-/m1/s1
Mol Wt
472.7100000000003
Cas Id
5573-16-0
Mol Log P
5.004600000000006
In Ch Ikey
QGNVMEXLLPGQEV-IULQVHCXSA-N
Tcm Name
紫胡
Tcm Name2
ZI HU
Mol2 Path
/TCM_database/2007_3d_all/19132.mol2
Reference
2247
Num Hdonors
4
Tcm Name En
Sickle-leaved Hare’s-ear
Drug Likeness
0.456
Num Hacceptors
4
Isomeric Smiles
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5([C@@H](C[C@]43C)O)CO)(C)C)C)(C)CO)O
Canonical Smiles
CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)CO)C
Herb Alias Names
5573-16-0(3S,4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicene-3,8-diolSCHEMBL8156259CHEMBL3792565HY-N4237AKOS040760685DA-67377MS-28757CS-0032494
Molecular Weight
472.360
Molecular Weight
472.7
Molecular Formula
C30H48O4
Molecular Formula
C30H48O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.975
Quantitative Estimate Of Drug Likeness（Qed）
0.456