IngredientID 2484

(2r)-2-[(3s,5r,10s,13r,14r,16r,17r)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid

C30H46O4

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Herb: 1Ingredient: 1Target: 4Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 2484
Core Entity Id: 5947
Source Entity Count: 1
Preferred Name: (2r)-2-[(3s,5r,10s,13r,14r,16r,17r)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
Name En
Pubchem Id: 10743008
Smiles Canonical: CC(=CCCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)O)C(=O)O)C
Molecular Formula: C30H46O4
Molecular Weight: 470.6940
Inchikey: XSLKAKROJKMHIT-WIUKAADNSA-N
Inchi: InChI=1S/C30H46O4/c1-18(2)9-8-10-19(26(33)34)25-22(31)17-30(7)21-11-12-23-27(3,4)24(32)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,13,19,22-25,31-32H,8,10,12,14-17H2,1-7H3,(H,33,34)/t19-,22-,23+,24+,25+,28-,29-,30+/m1/s1
Isomeric Smiles: CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C(=O)O)C
Cas Id
Ob Score: 30.9320
Mol Logp: 6.2906
Num H Donors: 3
Num H Acceptors: 3
Num Rotatable Bonds: 5
Drug Likeness: 0.4130
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-Dihydroxy-4,4,10,13,14-Pentamethyl-2,3,5,6,12,15,16,17-Octahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-6-Methylhept-5-Enoic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-Dihydroxy-4,4,10,13,14-Pentamethyl-2,3,5,6,12,15,16,17-Octahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-6-Methylhept-5-Enoic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(2r)-2-[(3s,5r,10s,13r,14r,16r,17r)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(2r)-2-[(3s,5r,10s,13r,14r,16r,17r)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-hept-5-enoic acid

Role

alias

Source

TCMBank

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

16a-Hydroxydehydrotrametenolic acid

Role

alias

Source

HERB_v2

Preferred

Name

16alpha-Hydroxydehydrotrametenolic acid

Role

alias

Source

HERB_v2

Preferred

Name

16alpha-Hydroxydehydrotrametenolic acid

Role

alias

Source

itcmdb_public

Preferred

Name

16|A-Hydroxydehydrotrametenolic acid

Role

alias

Source

itcmdb_public

Preferred

Name

176390-66-2

Role

alias

Source

HERB_v2

Preferred

Name

176390-66-2

Role

alias

Source

itcmdb_public

Preferred

Name

A-Hydroxydehydrotrametenolic acid

Role

alias

Source

HERB_v2

Preferred

Name

AKOS030631738

Role

alias

Source

HERB_v2

Preferred

Name

AKOS030631738

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL4097579

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL4097579

Role

alias

Source

itcmdb_public

Preferred

Name

DA-49116

Role

alias

Source

HERB_v2

Preferred

Name

DA-49116

Role

alias

Source

itcmdb_public

Preferred

Name

FS-7120

Role

alias

Source

HERB_v2

Preferred

Name

FS-7120

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N2990

Role

alias

Source

HERB_v2

Preferred

Name

HY-N2990

Role

alias

Source

itcmdb_public

Preferred

Name

3,16-dihydroxylanosta-7,9(11),24-trien-21-oic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3Α,16Β-Dihydroxylanosta-7,9(11),24-Trien-21-Oic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

3β,16α-dihydroxylanosta-7,9(11),24-trien-21-oic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-hept-5-enoic acid1616a-Hydroxydehydrotrametenolic acid16alpha-Hydroxydehydrotrametenolic acid16|A-Hydroxydehydrotrametenolic acid176390-66-2A-Hydroxydehydrotrametenolic acidAKOS030631738CHEMBL4097579DA-49116FS-7120HY-N29903,16-dihydroxylanosta-7,9(11),24-trien-21-oic acid3Α,16Β-Dihydroxylanosta-7,9(11),24-Trien-21-Oic Acid3β,16α-dihydroxylanosta-7,9(11),24-trien-21-oic acid

Cross References

Trusted external identifiers retained for this final record.

Cas

176390-66-2

Herb

HBIN006368HBIN006964

Npass

NPC296577

Tcmsp

MOL000273

Sym Map

SMIT02910SMIT21329

Tcm Id

8423

Pub Chem

10743008

Tcmbank

TCMBANKIN018260TCMBANKIN009081

Etcm Ingredient

(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid3β,16α-dihydroxylanosta-7,9(11),24-trien-21-oic acid

Itcmdb Generated

ITX-INGREDIENT-FB246D6F071DITX-INGREDIENT-184F700BD9EEITX-INGREDIENT-53079F283769

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H46O4/c1-18(2)9-8-10-19(26(33)34)25-22(31)17-30(7)21-11-12-23-27(3,4)24(32)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,13,19,22-25,31-32H,8,10,12,14-17H2,1-7H3,(H,33,34)/t19-,22-,23+,24+,25+,28-,29-,30+/m1/s1

Mol Wt

470.6940000000003

Mol Log P

6.290600000000008

Version

v1,v2

In Ch Ikey

XSLKAKROJKMHIT-WIUKAADNSA-N

Ob Score

30.93230.93214230.93214234

Suppress

Num Hdonors

Drug Likeness

0.413

Num Hacceptors

Isomeric Smiles

CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C(=O)O)C

Molecule Weight

470.76

Canonical Smiles

CC(=CCCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)O)C(=O)O)C

Herb Alias Names

16alpha-Hydroxydehydrotrametenolic acid176390-66-216|A-Hydroxydehydrotrametenolic acidCHEMBL409757916a-Hydroxydehydrotrametenolic acidHY-N2990AKOS030631738FS-7120DA-49116

Molecular Weight

470.340

Molecular Weight

470.76

Molecule Formula

C30H46O4

Molecular Formula

C30H46O4

Molecular Formula

C30H46O4

Molecular Formula

C30H46O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.917

Quantitative Estimate Of Drug Likeness（Qed）

0.413